(1-carbamoyl-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate

C20H19ClN2O4S2 — CID 90747734

IUPAC(1-carbamoyl-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate
SMILESCc1c(S(=O)(=O)Oc2cccc3c2C(C(N)=O)N(C)CC3)sc2ccc(Cl)cc12
InChIInChI=1S/C20H19ClN2O4S2/c1-11-14-10-13(21)6-7-16(14)28-20(11)29(25,26)27-15-5-3-4-12-8-9-23(2)18(17(12)15)19(22)24/h3-7,10,18H,8-9H2,1-2H3,(H2,22,24)
InChIKeyAALDRRJYEMWNAC-UHFFFAOYSA-N
MW450.97 g/mol
LogP3.65
Rot. Bonds4

About (1-carbamoyl-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate

(1-carbamoyl-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate (PubChem CID 90747734) has the molecular formula C20H19ClN2O4S2 and a molecular weight of 450.97 g/mol. Its IUPAC name is (1-carbamoyl-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate.

Molecular Properties

Compound Name(1-carbamoyl-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate
PubChem CID90747734
Molecular FormulaC20H19ClN2O4S2
Molecular Weight450.97 g/mol
Exact Mass450.05
IUPAC Name(1-carbamoyl-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate
SMILESCc1c(S(=O)(=O)Oc2cccc3c2C(C(N)=O)N(C)CC3)sc2ccc(Cl)cc12
InChIInChI=1S/C20H19ClN2O4S2/c1-11-14-10-13(21)6-7-16(14)28-20(11)29(25,26)27-15-5-3-4-12-8-9-23(2)18(17(12)15)19(22)24/h3-7,10,18H,8-9H2,1-2H3,(H2,22,24)
InChIKeyAALDRRJYEMWNAC-UHFFFAOYSA-N
XLogP3.65
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-carbamoyl-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate?
The IUPAC name of (1-carbamoyl-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate (CID 90747734) is (1-carbamoyl-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate.
What is the SMILES notation for (1-carbamoyl-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate?
The canonical SMILES for (1-carbamoyl-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate is Cc1c(S(=O)(=O)Oc2cccc3c2C(C(N)=O)N(C)CC3)sc2ccc(Cl)cc12.
What is the InChIKey of (1-carbamoyl-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate?
The InChIKey is AALDRRJYEMWNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4S2/c1-11-14-10-13(21)6-7-16(14)28-20(11)29(25,26)27-15-5-3-4-12-8-9-23(2)18(17(12)15)19(22)24/h3-7,10,18H,8-9H2,1-2H3,(H2,22,24).
What are the key properties of (1-carbamoyl-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate?
(1-carbamoyl-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate has a molecular weight of 450.97 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoyl-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate is sourced from PubChem (CID 90747734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).